REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f23_1_C DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.628 174.600 0.047 0.000 1.055 134 S CA 0.000 58.228 58.200 0.047 0.000 1.107 134 S CB 0.000 63.242 63.200 0.070 0.000 0.593 135 I N 2.923 123.529 120.570 0.061 0.000 2.584 135 I HA -0.018 4.153 4.170 0.001 0.000 0.255 135 I C 1.955 178.112 176.117 0.066 0.000 1.145 135 I CA 0.757 62.086 61.300 0.049 0.000 1.462 135 I CB -0.255 37.773 38.000 0.046 0.000 1.102 135 I HN 0.837 nan 8.210 nan 0.000 0.433 136 Y N 1.970 122.261 120.300 -0.015 0.000 2.200 136 Y HA -0.275 4.276 4.550 0.001 0.000 0.290 136 Y C 2.566 178.456 175.900 -0.016 0.000 1.137 136 Y CA 1.700 59.789 58.100 -0.018 0.000 1.163 136 Y CB -0.210 38.241 38.460 -0.015 0.000 0.988 136 Y HN 0.111 nan 8.280 nan 0.000 0.518 137 Q N 0.243 120.062 119.800 0.031 0.000 2.020 137 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 137 Q C 1.959 177.904 176.000 -0.091 0.000 0.982 137 Q CA 2.014 57.791 55.803 -0.043 0.000 0.838 137 Q CB -0.207 28.546 28.738 0.024 0.000 0.899 137 Q HN 0.452 nan 8.270 nan 0.000 0.423 138 D N -0.150 120.220 120.400 -0.051 0.000 2.116 138 D HA -0.191 4.450 4.640 0.001 0.000 0.193 138 D C 1.934 178.181 176.300 -0.088 0.000 0.998 138 D CA 1.086 55.056 54.000 -0.051 0.000 0.836 138 D CB -0.140 40.644 40.800 -0.027 0.000 0.951 138 D HN 0.267 nan 8.370 nan 0.000 0.449 139 Q N 0.628 120.352 119.800 -0.127 0.000 2.124 139 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 139 Q C 2.075 177.945 176.000 -0.216 0.000 0.977 139 Q CA 0.820 56.526 55.803 -0.162 0.000 0.850 139 Q CB -0.250 28.387 28.738 -0.168 0.000 0.901 139 Q HN 0.556 nan 8.270 nan 0.000 0.429 140 E N 0.627 120.644 120.200 -0.305 0.000 2.106 140 E HA -0.198 4.153 4.350 0.001 0.000 0.192 140 E C 2.033 178.546 176.600 -0.145 0.000 0.984 140 E CA 0.734 56.968 56.400 -0.276 0.000 0.806 140 E CB 0.017 29.530 29.700 -0.313 0.000 0.750 140 E HN 0.365 nan 8.360 nan 0.000 0.458 141 Q N 0.415 120.149 119.800 -0.110 0.000 2.172 141 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 141 Q C 2.081 178.061 176.000 -0.034 0.000 0.964 141 Q CA 0.872 56.640 55.803 -0.057 0.000 0.855 141 Q CB 0.236 28.949 28.738 -0.043 0.000 0.918 141 Q HN 0.099 nan 8.270 nan 0.000 0.444 142 R N -0.186 120.287 120.500 -0.044 0.000 2.115 142 R HA -0.059 4.282 4.340 0.001 0.000 0.230 142 R C 2.143 178.454 176.300 0.018 0.000 1.111 142 R CA 0.972 57.066 56.100 -0.010 0.000 0.976 142 R CB -0.176 30.106 30.300 -0.031 0.000 0.870 142 R HN 0.351 nan 8.270 nan 0.000 0.445 143 I N 0.570 121.117 120.570 -0.038 0.000 2.163 143 I HA -0.273 3.898 4.170 0.001 0.000 0.240 143 I C 2.185 178.331 176.117 0.048 0.000 1.081 143 I CA 0.862 62.144 61.300 -0.030 0.000 1.353 143 I CB -0.227 37.702 38.000 -0.120 0.000 1.054 143 I HN 0.063 nan 8.210 nan 0.000 0.407 144 L N 1.127 122.355 121.223 0.007 0.000 2.012 144 L HA -0.260 4.081 4.340 0.001 0.000 0.210 144 L C 2.503 179.401 176.870 0.046 0.000 1.073 144 L CA 1.883 56.736 54.840 0.022 0.000 0.748 144 L CB -0.954 41.102 42.059 -0.004 0.000 0.891 144 L HN 0.174 nan 8.230 nan 0.000 0.431 145 K N -1.482 118.945 120.400 0.044 0.000 2.032 145 K HA -0.269 4.052 4.320 0.001 0.000 0.209 145 K C 2.301 178.936 176.600 0.058 0.000 1.048 145 K CA 1.786 58.096 56.287 0.039 0.000 0.927 145 K CB -0.422 32.098 32.500 0.034 0.000 0.712 145 K HN 0.176 nan 8.250 nan 0.000 0.441 146 F N 1.698 121.630 119.950 -0.029 0.000 2.069 146 F HA -0.199 4.328 4.527 0.001 0.000 0.298 146 F C 1.730 177.522 175.800 -0.013 0.000 1.113 146 F CA 1.563 59.549 58.000 -0.023 0.000 1.214 146 F CB -0.213 38.769 39.000 -0.031 0.000 0.978 146 F HN -0.019 nan 8.300 nan 0.000 0.474 147 L N -0.165 121.183 121.223 0.210 0.000 2.083 147 L HA -0.214 4.127 4.340 0.001 0.000 0.209 147 L C 2.377 179.242 176.870 -0.009 0.000 1.083 147 L CA 1.641 56.549 54.840 0.114 0.000 0.752 147 L CB -0.835 41.309 42.059 0.141 0.000 0.899 147 L HN 0.197 nan 8.230 nan 0.000 0.433 148 E N 0.182 120.375 120.200 -0.012 0.000 2.085 148 E HA -0.233 4.117 4.350 0.001 0.000 0.194 148 E C 2.115 178.669 176.600 -0.078 0.000 0.994 148 E CA 1.345 57.726 56.400 -0.032 0.000 0.801 148 E CB 0.065 29.753 29.700 -0.020 0.000 0.743 148 E HN 0.485 nan 8.360 nan 0.000 0.453 149 E N 0.102 120.220 120.200 -0.136 0.000 2.150 149 E HA -0.169 4.181 4.350 0.001 0.000 0.193 149 E C 2.061 178.531 176.600 -0.216 0.000 0.985 149 E CA 0.400 56.693 56.400 -0.178 0.000 0.814 149 E CB 0.002 29.568 29.700 -0.225 0.000 0.752 149 E HN 0.142 nan 8.360 nan 0.000 0.466 150 L N 0.181 121.236 121.223 -0.281 0.000 2.141 150 L HA 0.020 4.361 4.340 0.001 0.000 0.209 150 L C 0.720 177.525 176.870 -0.107 0.000 1.094 150 L CA 1.881 56.586 54.840 -0.225 0.000 0.763 150 L CB -0.126 41.819 42.059 -0.190 0.000 0.908 150 L HN 0.132 nan 8.230 nan 0.000 0.437 151 G N 0.050 108.802 108.800 -0.080 0.000 3.055 151 G HA2 -0.130 3.830 3.960 0.001 0.000 0.685 151 G HA3 -0.130 3.830 3.960 0.001 0.000 0.685 151 G C -0.651 174.238 174.900 -0.019 0.000 1.212 151 G CA -0.523 44.550 45.100 -0.045 0.000 0.822 151 G HN 0.236 nan 8.290 nan 0.000 0.610 152 E N 0.148 120.340 120.200 -0.012 0.000 2.502 152 E HA 0.344 4.695 4.350 0.001 0.000 0.261 152 E C 1.511 178.111 176.600 0.001 0.000 0.974 152 E CA 1.694 58.094 56.400 -0.000 0.000 0.936 152 E CB 0.593 30.292 29.700 -0.001 0.000 0.926 152 E HN 2.104 nan 8.360 nan 0.000 0.459 153 G N 2.820 111.625 108.800 0.008 0.000 2.268 153 G HA2 -0.279 3.681 3.960 0.001 0.000 0.240 153 G HA3 -0.279 3.681 3.960 0.001 0.000 0.240 153 G C 0.181 175.086 174.900 0.009 0.000 1.010 153 G CA 0.151 45.254 45.100 0.005 0.000 0.618 153 G HN 0.402 nan 8.290 nan 0.000 0.516 154 K N 1.526 121.934 120.400 0.012 0.000 2.234 154 K HA 0.764 5.085 4.320 0.001 0.000 0.282 154 K C 0.383 177.010 176.600 0.045 0.000 1.039 154 K CA 0.734 57.033 56.287 0.020 0.000 0.928 154 K CB 1.424 33.928 32.500 0.007 0.000 1.039 154 K HN 0.721 nan 8.250 nan 0.000 0.470 155 A N 2.080 124.930 122.820 0.051 0.000 2.337 155 A HA 0.759 5.080 4.320 0.001 0.000 0.331 155 A C -0.403 177.248 177.584 0.112 0.000 1.137 155 A CA -0.446 51.637 52.037 0.078 0.000 0.807 155 A CB 1.607 20.627 19.000 0.034 0.000 1.250 155 A HN 0.611 nan 8.150 nan 0.000 0.468 156 T N -0.721 113.935 114.554 0.170 0.000 2.787 156 T HA 0.708 5.058 4.350 0.001 0.000 0.297 156 T C -0.140 174.707 174.700 0.245 0.000 1.221 156 T CA 0.277 62.493 62.100 0.193 0.000 1.006 156 T CB 1.443 70.461 68.868 0.249 0.000 1.328 156 T HN 1.352 nan 8.240 nan 0.000 0.509 157 T N -0.211 114.475 114.554 0.220 0.000 2.944 157 T HA 0.706 5.057 4.350 0.001 0.000 0.284 157 T C 1.592 176.420 174.700 0.214 0.000 1.010 157 T CA -0.072 62.197 62.100 0.282 0.000 1.025 157 T CB 1.093 70.089 68.868 0.214 0.000 1.079 157 T HN 0.723 nan 8.240 nan 0.000 0.516 158 A N 0.017 122.972 122.820 0.224 0.000 1.933 158 A HA -0.123 4.197 4.320 0.001 0.000 0.218 158 A C 2.232 179.842 177.584 0.044 0.000 1.175 158 A CA 1.784 53.842 52.037 0.034 0.000 0.628 158 A CB -1.519 17.511 19.000 0.050 0.000 0.814 158 A HN 1.089 nan 8.150 nan 0.000 0.444 159 H N -0.393 118.693 119.070 0.025 0.000 2.319 159 H HA -0.206 4.350 4.556 0.001 0.000 0.299 159 H C 1.969 177.280 175.328 -0.028 0.000 1.092 159 H CA 2.199 58.250 56.048 0.005 0.000 1.302 159 H CB -0.109 29.671 29.762 0.029 0.000 1.373 159 H HN 0.550 nan 8.280 nan 0.000 0.497 160 D N 0.012 120.404 120.400 -0.013 0.000 2.097 160 D HA -0.143 4.497 4.640 0.001 0.000 0.195 160 D C 2.448 178.598 176.300 -0.249 0.000 0.989 160 D CA 0.748 54.688 54.000 -0.101 0.000 0.827 160 D CB -0.088 40.733 40.800 0.035 0.000 0.966 160 D HN 0.177 nan 8.370 nan 0.000 0.456 161 L N 0.640 121.697 121.223 -0.277 0.000 1.971 161 L HA -0.188 4.152 4.340 0.001 0.000 0.215 161 L C 2.613 179.264 176.870 -0.365 0.000 1.072 161 L CA 1.715 56.278 54.840 -0.461 0.000 0.758 161 L CB -1.788 40.065 42.059 -0.342 0.000 0.889 161 L HN 0.174 nan 8.230 nan 0.000 0.433 162 S N -0.414 115.137 115.700 -0.248 0.000 2.368 162 S HA -0.218 4.253 4.470 0.001 0.000 0.226 162 S C 2.051 176.524 174.600 -0.212 0.000 1.044 162 S CA 1.823 59.904 58.200 -0.197 0.000 1.062 162 S CB -0.655 62.459 63.200 -0.144 0.000 0.931 162 S HN 0.559 nan 8.310 nan 0.000 0.440 163 G N 1.968 110.607 108.800 -0.268 0.000 2.459 163 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 163 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 163 G C 1.583 176.380 174.900 -0.171 0.000 1.183 163 G CA 0.932 45.895 45.100 -0.228 0.000 0.776 163 G HN 0.430 nan 8.290 nan 0.000 0.552 164 K N 0.337 120.612 120.400 -0.207 0.000 2.063 164 K HA 0.026 4.347 4.320 0.001 0.000 0.208 164 K C 2.342 178.858 176.600 -0.139 0.000 1.048 164 K CA 0.798 56.989 56.287 -0.161 0.000 0.928 164 K CB -0.523 31.817 32.500 -0.267 0.000 0.713 164 K HN 0.404 nan 8.250 nan 0.000 0.442 165 L N -0.325 120.778 121.223 -0.200 0.000 2.592 165 L HA 0.206 4.547 4.340 0.001 0.000 0.227 165 L C 0.809 177.620 176.870 -0.099 0.000 1.127 165 L CA 0.145 54.903 54.840 -0.137 0.000 0.884 165 L CB -0.301 41.654 42.059 -0.174 0.000 1.065 165 L HN 0.213 nan 8.230 nan 0.000 0.457 166 G N 1.501 110.240 108.800 -0.101 0.000 2.371 166 G HA2 -0.244 3.717 3.960 0.001 0.000 0.299 166 G HA3 -0.244 3.717 3.960 0.001 0.000 0.299 166 G C 0.012 174.871 174.900 -0.068 0.000 1.014 166 G CA 0.538 45.594 45.100 -0.074 0.000 1.097 166 G HN 0.304 nan 8.290 nan 0.000 0.512 167 T N 0.827 115.331 114.554 -0.084 0.000 2.848 167 T HA 0.558 4.908 4.350 0.001 0.000 0.285 167 T C -2.481 172.181 174.700 -0.063 0.000 0.995 167 T CA -1.058 61.001 62.100 -0.069 0.000 0.970 167 T CB 2.727 71.542 68.868 -0.087 0.000 0.976 167 T HN 0.040 nan 8.240 nan 0.000 0.441 168 P HA 0.081 nan 4.420 nan 0.000 0.264 168 P C 0.727 178.011 177.300 -0.026 0.000 1.183 168 P CA -0.085 63.001 63.100 -0.024 0.000 0.763 168 P CB 0.688 32.383 31.700 -0.009 0.000 0.807 169 K N 3.603 123.997 120.400 -0.011 0.000 2.152 169 K HA -0.228 4.093 4.320 0.001 0.000 0.206 169 K C 1.800 178.405 176.600 0.008 0.000 1.048 169 K CA 1.535 57.823 56.287 0.001 0.000 0.933 169 K CB -0.067 32.462 32.500 0.048 0.000 0.721 169 K HN 0.264 nan 8.250 nan 0.000 0.447 170 K N 0.845 121.252 120.400 0.012 0.000 2.026 170 K HA -0.222 4.099 4.320 0.001 0.000 0.208 170 K C 2.003 178.612 176.600 0.014 0.000 1.048 170 K CA 1.873 58.169 56.287 0.014 0.000 0.929 170 K CB -0.031 32.475 32.500 0.010 0.000 0.713 170 K HN 0.204 nan 8.250 nan 0.000 0.439 171 E N 0.200 120.407 120.200 0.011 0.000 2.106 171 E HA -0.156 4.195 4.350 0.001 0.000 0.192 171 E C 1.942 178.538 176.600 -0.008 0.000 0.984 171 E CA 0.743 57.160 56.400 0.029 0.000 0.806 171 E CB 0.124 29.842 29.700 0.030 0.000 0.750 171 E HN 0.251 nan 8.360 nan 0.000 0.458 172 I N 2.010 122.547 120.570 -0.055 0.000 2.226 172 I HA -0.265 3.906 4.170 0.001 0.000 0.245 172 I C 2.067 178.097 176.117 -0.145 0.000 1.100 172 I CA 1.142 62.367 61.300 -0.125 0.000 1.374 172 I CB -1.315 36.598 38.000 -0.145 0.000 1.057 172 I HN 0.206 nan 8.210 nan 0.000 0.413 173 N N 0.911 119.573 118.700 -0.064 0.000 2.142 173 N HA -0.202 4.538 4.740 0.001 0.000 0.186 173 N C 1.938 177.502 175.510 0.090 0.000 1.023 173 N CA 1.108 54.170 53.050 0.020 0.000 0.852 173 N CB -0.317 38.251 38.487 0.133 0.000 0.998 173 N HN 0.334 nan 8.380 nan 0.000 0.424 174 R N 1.247 121.784 120.500 0.061 0.000 2.094 174 R HA -0.079 4.261 4.340 0.001 0.000 0.239 174 R C 1.886 178.255 176.300 0.116 0.000 1.137 174 R CA 1.610 57.766 56.100 0.094 0.000 0.943 174 R CB -0.839 29.529 30.300 0.113 0.000 0.850 174 R HN -0.028 nan 8.270 nan 0.000 0.433 175 V N 0.997 120.945 119.914 0.057 0.000 2.295 175 V HA -0.210 3.911 4.120 0.001 0.000 0.246 175 V C 2.505 178.523 176.094 -0.126 0.000 1.049 175 V CA 2.012 64.293 62.300 -0.032 0.000 1.024 175 V CB -0.567 31.147 31.823 -0.182 0.000 0.648 175 V HN 0.327 nan 8.190 nan 0.000 0.447 176 L N -1.393 119.653 121.223 -0.295 0.000 2.013 176 L HA -0.248 4.092 4.340 0.001 0.000 0.212 176 L C 2.543 179.098 176.870 -0.525 0.000 1.073 176 L CA 2.077 56.516 54.840 -0.668 0.000 0.753 176 L CB -0.643 40.572 42.059 -1.407 0.000 0.890 176 L HN 0.312 nan 8.230 nan 0.000 0.432 177 Y N -1.162 118.970 120.300 -0.282 0.000 2.352 177 Y HA -0.219 4.331 4.550 0.001 0.000 0.292 177 Y C 2.990 178.926 175.900 0.060 0.000 1.136 177 Y CA 1.491 59.613 58.100 0.038 0.000 1.227 177 Y CB -0.332 38.188 38.460 0.099 0.000 0.991 177 Y HN 0.152 nan 8.280 nan 0.000 0.545 178 S N 0.009 115.804 115.700 0.158 0.000 2.355 178 S HA -0.151 4.320 4.470 0.001 0.000 0.222 178 S C 1.968 176.622 174.600 0.090 0.000 1.031 178 S CA 1.206 59.483 58.200 0.127 0.000 0.993 178 S CB -0.494 62.786 63.200 0.133 0.000 0.859 178 S HN 0.440 nan 8.310 nan 0.000 0.453 179 L N 1.178 122.426 121.223 0.042 0.000 2.131 179 L HA -0.011 4.330 4.340 0.001 0.000 0.210 179 L C 2.892 179.806 176.870 0.073 0.000 1.092 179 L CA 1.091 55.952 54.840 0.035 0.000 0.759 179 L CB -0.611 41.442 42.059 -0.009 0.000 0.903 179 L HN 0.415 nan 8.230 nan 0.000 0.435 180 A N -0.257 122.632 122.820 0.114 0.000 2.015 180 A HA -0.169 4.152 4.320 0.001 0.000 0.219 180 A C 2.349 180.007 177.584 0.123 0.000 1.163 180 A CA 1.305 53.438 52.037 0.160 0.000 0.646 180 A CB -0.247 18.923 19.000 0.283 0.000 0.806 180 A HN 0.285 nan 8.150 nan 0.000 0.448 181 K N -0.361 120.113 120.400 0.124 0.000 2.155 181 K HA -0.014 4.307 4.320 0.001 0.000 0.203 181 K C 1.471 178.116 176.600 0.074 0.000 1.052 181 K CA 1.074 57.422 56.287 0.102 0.000 0.948 181 K CB -0.042 32.523 32.500 0.108 0.000 0.728 181 K HN 0.355 nan 8.250 nan 0.000 0.448 182 K N -0.446 119.996 120.400 0.069 0.000 2.487 182 K HA 0.020 4.341 4.320 0.001 0.000 0.192 182 K C 0.746 177.374 176.600 0.048 0.000 1.027 182 K CA 0.503 56.822 56.287 0.053 0.000 1.054 182 K CB 0.489 33.018 32.500 0.049 0.000 0.824 182 K HN 0.317 nan 8.250 nan 0.000 0.510 183 G N 1.931 110.764 108.800 0.056 0.000 2.155 183 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 183 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 183 G C 0.817 175.744 174.900 0.045 0.000 0.983 183 G CA 0.630 45.759 45.100 0.049 0.000 0.676 183 G HN 0.235 nan 8.290 nan 0.000 0.528 184 K N -0.771 119.657 120.400 0.048 0.000 2.062 184 K HA 0.174 4.494 4.320 0.001 0.000 0.205 184 K C 1.463 178.094 176.600 0.052 0.000 1.051 184 K CA 0.778 57.089 56.287 0.041 0.000 0.941 184 K CB 0.081 32.600 32.500 0.032 0.000 0.719 184 K HN 0.494 nan 8.250 nan 0.000 0.440 185 L N 0.683 121.952 121.223 0.077 0.000 2.332 185 L HA 0.344 4.685 4.340 0.001 0.000 0.269 185 L C -0.167 176.773 176.870 0.116 0.000 1.016 185 L CA -0.824 54.084 54.840 0.114 0.000 0.809 185 L CB 1.576 43.737 42.059 0.170 0.000 1.280 185 L HN 0.009 nan 8.230 nan 0.000 0.447 186 Q N 2.088 121.949 119.800 0.102 0.000 2.330 186 Q HA 0.298 4.639 4.340 0.001 0.000 0.269 186 Q C -1.188 174.777 176.000 -0.058 0.000 1.022 186 Q CA -0.733 55.085 55.803 0.025 0.000 0.796 186 Q CB 2.037 30.775 28.738 0.000 0.000 1.271 186 Q HN 0.404 nan 8.270 nan 0.000 0.450 187 K N 3.951 124.228 120.400 -0.205 0.000 2.240 187 K HA 0.245 4.565 4.320 0.001 0.000 0.271 187 K C -1.055 175.276 176.600 -0.449 0.000 1.018 187 K CA -0.270 55.649 56.287 -0.614 0.000 0.874 187 K CB 1.011 32.956 32.500 -0.926 0.000 1.098 187 K HN 0.655 nan 8.250 nan 0.000 0.458 188 E N 2.815 122.738 120.200 -0.462 0.000 2.089 188 E HA 0.208 4.559 4.350 0.001 0.000 0.284 188 E C -0.319 176.099 176.600 -0.303 0.000 1.023 188 E CA -0.597 55.631 56.400 -0.287 0.000 0.819 188 E CB 1.404 30.982 29.700 -0.204 0.000 1.076 188 E HN 0.690 nan 8.360 nan 0.000 0.396 189 A N 3.250 125.941 122.820 -0.214 0.000 2.583 189 A HA 0.475 4.795 4.320 0.001 0.000 0.231 189 A C 0.750 178.259 177.584 -0.125 0.000 1.065 189 A CA 0.889 52.832 52.037 -0.158 0.000 0.760 189 A CB 0.207 19.151 19.000 -0.092 0.000 1.001 189 A HN 0.771 nan 8.150 nan 0.000 0.509 190 G N -1.453 107.295 108.800 -0.086 0.000 2.343 190 G HA2 0.501 4.462 3.960 0.001 0.000 0.289 190 G HA3 0.501 4.462 3.960 0.001 0.000 0.289 190 G C -0.572 174.313 174.900 -0.026 0.000 1.295 190 G CA 0.229 45.295 45.100 -0.056 0.000 0.869 190 G HN 1.654 nan 8.290 nan 0.000 0.522 191 T N 1.944 116.490 114.554 -0.013 0.000 3.103 191 T HA 0.648 4.999 4.350 0.001 0.000 0.352 191 T C -2.027 172.676 174.700 0.006 0.000 1.048 191 T CA -0.435 61.668 62.100 0.006 0.000 1.175 191 T CB 0.619 69.490 68.868 0.005 0.000 1.029 191 T HN 0.753 nan 8.240 nan 0.000 0.498 192 P HA 0.595 nan 4.420 nan 0.000 0.278 192 P C -3.028 174.281 177.300 0.015 0.000 1.266 192 P CA -1.682 61.446 63.100 0.046 0.000 0.807 192 P CB 0.226 31.973 31.700 0.079 0.000 1.094 193 P HA 0.232 nan 4.420 nan 0.000 0.271 193 P C -0.527 176.609 177.300 -0.272 0.000 1.216 193 P CA 0.149 63.132 63.100 -0.196 0.000 0.776 193 P CB 0.433 31.978 31.700 -0.260 0.000 0.881 194 L N 2.913 123.889 121.223 -0.412 0.000 2.325 194 L HA 0.534 4.874 4.340 0.001 0.000 0.278 194 L C -0.584 175.976 176.870 -0.518 0.000 1.023 194 L CA -0.461 54.222 54.840 -0.262 0.000 0.811 194 L CB 1.023 43.009 42.059 -0.121 0.000 1.249 194 L HN 0.399 nan 8.230 nan 0.000 0.431 195 W N 2.772 124.058 121.300 -0.024 0.000 2.819 195 W HA 0.690 5.351 4.660 0.000 0.000 0.337 195 W C -0.411 176.106 176.519 -0.004 0.000 1.077 195 W CA -0.583 56.740 57.345 -0.036 0.000 1.226 195 W CB 1.644 31.072 29.460 -0.054 0.000 1.419 195 W HN 0.330 nan 8.180 nan 0.000 0.502 196 K N 0.412 120.942 120.400 0.215 0.000 2.617 196 K HA 0.672 4.993 4.320 0.001 0.000 0.293 196 K C -1.624 175.041 176.600 0.108 0.000 1.034 196 K CA -0.962 55.407 56.287 0.137 0.000 0.884 196 K CB 1.335 33.880 32.500 0.074 0.000 1.541 196 K HN 0.510 nan 8.250 nan 0.000 0.409 197 I N 1.888 122.502 120.570 0.074 0.000 2.315 197 I HA 0.283 4.454 4.170 0.001 0.000 0.291 197 I C 0.179 176.317 176.117 0.035 0.000 1.006 197 I CA -0.744 60.588 61.300 0.053 0.000 1.265 197 I CB 1.621 39.644 38.000 0.039 0.000 1.387 197 I HN 0.784 nan 8.210 nan 0.000 0.475 198 A N 6.767 129.605 122.820 0.030 0.000 2.477 198 A HA 0.383 4.704 4.320 0.001 0.000 0.246 198 A C 0.523 178.114 177.584 0.012 0.000 1.078 198 A CA -0.478 51.569 52.037 0.017 0.000 0.770 198 A CB 0.226 19.234 19.000 0.013 0.000 1.011 198 A HN 0.663 nan 8.150 nan 0.000 0.494 199 V N 0.000 119.918 119.914 0.007 0.000 2.409 199 V HA 0.000 4.121 4.120 0.001 0.000 0.244 199 V CA 0.000 62.302 62.300 0.004 0.000 1.235 199 V CB 0.000 31.823 31.823 0.001 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556